Tags: MD simulations

Online Presentations (1-6 of 6)

  1. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | | Contributor(s):: Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

  2. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | | Contributor(s):: Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

  3. Ripples and Warping of Graphene: A Theoretical Study

    08 Jun 2010 | | Contributor(s):: Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...

  4. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    11 Feb 2009 | | Contributor(s):: Klaus Schulten

    Computational MicroscopeAll-atom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...

  5. MSE 597G: An Introduction to Molecular Dynamics

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

  6. Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics

    08 Aug 2008 | | Contributor(s):: Larry H. Scott, Omar N Sobh

    There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also can self-organize within the bilayer. Computational models can complement the growing body of...